N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

C39H41N5O6 — CID 175670543

IUPACN-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
SMILESCc1cc(C(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)c2cccc(N(C)C)c2)c(O)c2ncccc12
InChIInChI=1S/C39H41N5O6/c1-23-20-29(37(48)36-27(23)13-9-19-41-36)35(24-10-7-11-25(21-24)43(2)3)42-33(47)15-5-4-6-18-40-30-14-8-12-28-34(30)39(50)44(38(28)49)31-17-16-26(45)22-32(31)46/h7-14,19-21,31,35,40,48H,4-6,15-18,22H2,1-3H3,(H,42,47)
InChIKeyMTGWDSYRFCDNJN-UHFFFAOYSA-N
MW675.79 g/mol
LogP5.48
Rot. Bonds12

About N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (PubChem CID 175670543) has the molecular formula C39H41N5O6 and a molecular weight of 675.79 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
PubChem CID175670543
Molecular FormulaC39H41N5O6
Molecular Weight675.79 g/mol
Exact Mass675.31
IUPAC NameN-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
SMILESCc1cc(C(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)c2cccc(N(C)C)c2)c(O)c2ncccc12
InChIInChI=1S/C39H41N5O6/c1-23-20-29(37(48)36-27(23)13-9-19-41-36)35(24-10-7-11-25(21-24)43(2)3)42-33(47)15-5-4-6-18-40-30-14-8-12-28-34(30)39(50)44(38(28)49)31-17-16-26(45)22-32(31)46/h7-14,19-21,31,35,40,48H,4-6,15-18,22H2,1-3H3,(H,42,47)
InChIKeyMTGWDSYRFCDNJN-UHFFFAOYSA-N
XLogP5.48
TPSA149.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-[(butanoylamino)-pyridin-3-ylmethyl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]-8-hydroxyquinoline-5-carboxamide
CID 164865658
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
3-[(butanoylamino)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]benzamide
CID 174225194
3-[(butanoylamino)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]benzamide
CID 164865657
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865676
N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 167170583
4-amino-N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 171433993
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
5-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171503041
N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide
CID 167660724
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione
CID 167779754

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (CID 175670543) is N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is Cc1cc(C(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)c2cccc(N(C)C)c2)c(O)c2ncccc12.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The InChIKey is MTGWDSYRFCDNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O6/c1-23-20-29(37(48)36-27(23)13-9-19-41-36)35(24-10-7-11-25(21-24)43(2)3)42-33(47)15-5-4-6-18-40-30-14-8-12-28-34(30)39(50)44(38(28)49)31-17-16-26(45)22-32(31)46/h7-14,19-21,31,35,40,48H,4-6,15-18,22H2,1-3H3,(H,42,47).
What are the key properties of N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide has a molecular weight of 675.79 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is sourced from PubChem (CID 175670543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).